CID 662913

573949-95-8

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

CCN1C(=NN=C1SCC2=CC(=CC=C2)OC)C3=CC=CO3

InChI

InChI=1S/C16H17N3O2S/c1-3-19-15(14-8-5-9-21-14)17-18-16(19)22-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3

InChIKey

JDSTVXZKMYUQDJ-UHFFFAOYSA-N

Compound name

4-ethyl-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 315.10416 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.111436	170.8
[M+Na]+	338.093378	182.6
[M-H]-	314.096884	179.3
[M+NH4]+	333.137983	184.9
[M+K]+	354.067318	179.0
[M+H-H2O]+	298.101420	162.7
[M+HCOO]-	360.102361	190.0
[M+CH3COO]-	374.118011	183.6
[M+Na-2H]-	336.078826	170.6
[M]+	315.10361142	179.6
[M]-	315.10470858	179.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.